4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid

C15H18O7 — CID 67892849

IUPAC4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
SMILESC=C(C)COCCC1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C15H18O7/c1-9(2)8-22-6-5-15(14(20)21)4-3-10(12(16)17)11(7-15)13(18)19/h3-4,7,10H,1,5-6,8H2,2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyARLFXQMWCXCUJQ-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.32
Rot. Bonds8

About 4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid

4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid (PubChem CID 67892849) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is 4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
PubChem CID67892849
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
SMILESC=C(C)COCCC1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C15H18O7/c1-9(2)8-22-6-5-15(14(20)21)4-3-10(12(16)17)11(7-15)13(18)19/h3-4,7,10H,1,5-6,8H2,2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyARLFXQMWCXCUJQ-UHFFFAOYSA-N
XLogP1.32
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The IUPAC name of 4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid (CID 67892849) is 4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The canonical SMILES for 4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid is C=C(C)COCCC1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1.
What is the InChIKey of 4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The InChIKey is ARLFXQMWCXCUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-9(2)8-22-6-5-15(14(20)21)4-3-10(12(16)17)11(7-15)13(18)19/h3-4,7,10H,1,5-6,8H2,2H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid has a molecular weight of 310.30 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 67892849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).